1-N-[(5-bromothiophen-3-yl)methyl]-4-chloro-5-fluoro-1-N-methylbenzene-1,2-diamine

C12H11BrClFN2S — CID 66078403

IUPAC1-N-[(5-bromothiophen-3-yl)methyl]-4-chloro-5-fluoro-1-N-methylbenzene-1,2-diamine
SMILESCN(Cc1csc(Br)c1)c1cc(F)c(Cl)cc1N
InChIInChI=1S/C12H11BrClFN2S/c1-17(5-7-2-12(13)18-6-7)11-4-9(15)8(14)3-10(11)16/h2-4,6H,5,16H2,1H3
InChIKeyDUSYTICSZRRELJ-UHFFFAOYSA-N
MW349.66 g/mol
LogP4.52
Rot. Bonds3

About 1-N-[(5-bromothiophen-3-yl)methyl]-4-chloro-5-fluoro-1-N-methylbenzene-1,2-diamine

1-N-[(5-bromothiophen-3-yl)methyl]-4-chloro-5-fluoro-1-N-methylbenzene-1,2-diamine (PubChem CID 66078403) has the molecular formula C12H11BrClFN2S and a molecular weight of 349.66 g/mol. Its IUPAC name is 1-N-[(5-bromothiophen-3-yl)methyl]-4-chloro-5-fluoro-1-N-methylbenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-[(5-bromothiophen-3-yl)methyl]-4-chloro-5-fluoro-1-N-methylbenzene-1,2-diamine
PubChem CID66078403
Molecular FormulaC12H11BrClFN2S
Molecular Weight349.66 g/mol
Exact Mass347.95
IUPAC Name1-N-[(5-bromothiophen-3-yl)methyl]-4-chloro-5-fluoro-1-N-methylbenzene-1,2-diamine
SMILESCN(Cc1csc(Br)c1)c1cc(F)c(Cl)cc1N
InChIInChI=1S/C12H11BrClFN2S/c1-17(5-7-2-12(13)18-6-7)11-4-9(15)8(14)3-10(11)16/h2-4,6H,5,16H2,1H3
InChIKeyDUSYTICSZRRELJ-UHFFFAOYSA-N
XLogP4.52
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.66
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-N-[(5-bromothiophen-3-yl)methyl]-4-(difluoromethoxy)-5-fluoro-2-N-methylbenzene-1,2-diamine
CID 63594437
1-N-benzyl-4-chloro-5-fluoro-1-N-methylbenzene-1,2-diamine
CID 66079317
2-(aminomethyl)-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylaniline
CID 63083687
2-N-[(5-bromothiophen-3-yl)methyl]-6-chloro-2-N-methylpyridine-2,3-diamine
CID 113316842
4-chloro-5-fluoro-1-N-methyl-1-N-(2-methylbutyl)benzene-1,2-diamine
CID 66078567
2-(2-aminopropyl)-N-[(5-bromothiophen-3-yl)methyl]-5-chloro-N-methylaniline
CID 114861417
(1R)-1-[4-[(5-bromothiophen-3-yl)methyl-methylamino]-3-chlorophenyl]ethanol
CID 63371224
N-[(5-bromothiophen-3-yl)methyl]-2-chloro-N-methyl-4-(methylaminomethyl)aniline
CID 81148561
2-[(5-bromothiophen-3-yl)methyl-methylamino]-6-chlorobenzaldehyde
CID 63535975
4-chloro-5-fluoro-1-N-methyl-1-N-(3-methylbutyl)benzene-1,2-diamine
CID 66079363
2-(2-aminobutyl)-N-[(5-bromothiophen-3-yl)methyl]-3-chloro-N-methylaniline
CID 63816363
N-[(5-bromothiophen-3-yl)methyl]-3-(chloromethyl)-5-fluoro-N-methylaniline
CID 106530373

Frequently Asked Questions

What is the IUPAC name of 1-N-[(5-bromothiophen-3-yl)methyl]-4-chloro-5-fluoro-1-N-methylbenzene-1,2-diamine?
The IUPAC name of 1-N-[(5-bromothiophen-3-yl)methyl]-4-chloro-5-fluoro-1-N-methylbenzene-1,2-diamine (CID 66078403) is 1-N-[(5-bromothiophen-3-yl)methyl]-4-chloro-5-fluoro-1-N-methylbenzene-1,2-diamine.
What is the SMILES notation for 1-N-[(5-bromothiophen-3-yl)methyl]-4-chloro-5-fluoro-1-N-methylbenzene-1,2-diamine?
The canonical SMILES for 1-N-[(5-bromothiophen-3-yl)methyl]-4-chloro-5-fluoro-1-N-methylbenzene-1,2-diamine is CN(Cc1csc(Br)c1)c1cc(F)c(Cl)cc1N.
What is the InChIKey of 1-N-[(5-bromothiophen-3-yl)methyl]-4-chloro-5-fluoro-1-N-methylbenzene-1,2-diamine?
The InChIKey is DUSYTICSZRRELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrClFN2S/c1-17(5-7-2-12(13)18-6-7)11-4-9(15)8(14)3-10(11)16/h2-4,6H,5,16H2,1H3.
What are the key properties of 1-N-[(5-bromothiophen-3-yl)methyl]-4-chloro-5-fluoro-1-N-methylbenzene-1,2-diamine?
1-N-[(5-bromothiophen-3-yl)methyl]-4-chloro-5-fluoro-1-N-methylbenzene-1,2-diamine has a molecular weight of 349.66 g/mol, XLogP of 4.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(5-bromothiophen-3-yl)methyl]-4-chloro-5-fluoro-1-N-methylbenzene-1,2-diamine is sourced from PubChem (CID 66078403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).